Se2ICl6
Alexandria ALEXAlex-ID: agm005693717 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2130_spg12
SeI3 Se SeCl4
2023-07-06 20:22:37.824909
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693717).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005693717
data_agm005693717
_cell_length_a 8.57497
_cell_length_b 6.97894
_cell_length_c 6.97894
_cell_angle_alpha 113.78881
_cell_angle_beta 104.17731
_cell_angle_gamma 104.17730
_cell_volume 341.58638
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se1 Se 0.50000 0.89048 0.60952 1.00000
Se2 Se 0.50000 0.10952 0.39048 1.00000
I1 I 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.21998 0.89260 0.11743 1.00000
Cl2 Cl 0.78002 0.38257 0.60740 1.00000
Cl3 Cl 0.78002 0.10740 0.88257 1.00000
Cl4 Cl 0.21998 0.61743 0.39260 1.00000
Cl5 Cl 0.31143 0.24540 0.74540 1.00000
Cl6 Cl 0.68857 0.75460 0.25460 1.00000
获取直接链接